2-(3-methyl-1H-pyrazol-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide

• ChemBase编号: 474332
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1(nc(cc1)C)CC(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(Cn1ccc(n1)C)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C15H20N6O/c1-12-5-9-21(19-12)11-14(22)18-13-4-2-8-20(10-13)15-16-6-3-7-17-15/h3,5-7,9,13H,2,4,8,10-11H2,1H3,(H,18,22)
• InChIKey: ITWNJSVJYCDPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(3-methylpyrazol-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• 别名: 2-(3-methyl-1H-pyrazol-1-yl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.676217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5547407
• LogD (pH = 7.4): 0.55775917
• Log P: 0.55779773
• 摩尔折射率: 94.6955 cm^3
• 极化性: 31.236877 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -3.86
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4